Compound Detail
CHEMBL3322801
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CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL3322801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUFJWQQQXZLFLL-LKFJIIPLSA-L |
| Parent Compound | CHEMBL3558235 |
| Active Moiety | CHEMBL3558235 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
3.59
ALogP
4
HBA
5
HBD
144.8
PSA (Ų)
0.14
QED
0
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.8
IC50 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 CHEMBL2409 | IC50 | 6.41 | 6.41 | 392.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional epoxide hydrolase 2 | IC50 | = | 392.0 | nM | 6.41 | Inhibition of recombinant human sEH using CMNPC substrate by fluoresecent-based ... | 25119815 |
| NON-PROTEIN TARGET | EC50 | = | 1600.0 | nM | 5.8 | Vasorelaxant activity in bovine coronary artery assessed as reduction of U46619-... | 25119815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25119815 | 10.1021/jm500262m | NON-PROTEIN TARGET | 2 |
| 25119815 | 10.1021/jm500262m | Bifunctional epoxide hydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine